element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP24_95_bcd_d Parameter names: ['a', 'c/a', 'y1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.6107', '3.3077841', '0.15738782', '0.25956662', '0.84976749', '0.25861779', '0.13154259', '0.58560526', '0.03185818', '0.097049837'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0.15738782 0. ] [0.25956662 0.25956662 0.625 ] [0.84976749 0.25861779 0.13154259] [0.58560526 0.03185818 0.09704984]] spacegroup = 95 cell = [[4.6107, 0, 0], [0, 4.6107, 0], [0, 0, 15.2512]] ========================================= Step Time Energy fmax BFGS: 0 17:19:38 -30.052716 0.747665 BFGS: 1 17:19:38 -30.132071 0.685629 BFGS: 2 17:19:38 -30.325853 0.391286 BFGS: 3 17:19:38 -30.367850 0.441282 BFGS: 4 17:19:38 -30.440148 0.591481 BFGS: 5 17:19:39 -30.535741 0.617001 BFGS: 6 17:19:39 -30.640873 0.528261 BFGS: 7 17:19:39 -30.737660 0.593634 BFGS: 8 17:19:39 -30.814883 0.655906 BFGS: 9 17:19:39 -30.881969 0.696852 BFGS: 10 17:19:39 -30.948532 0.714230 BFGS: 11 17:19:40 -31.014999 0.720250 BFGS: 12 17:19:40 -31.080857 0.722618 BFGS: 13 17:19:40 -31.146323 0.723162 BFGS: 14 17:19:40 -31.211401 0.722238 BFGS: 15 17:19:41 -31.275924 0.719978 BFGS: 16 17:19:41 -31.339697 0.716476 BFGS: 17 17:19:41 -31.402552 0.711814 BFGS: 18 17:19:41 -31.464372 0.706062 BFGS: 19 17:19:41 -31.525091 0.699278 BFGS: 20 17:19:42 -31.584643 0.690881 BFGS: 21 17:19:42 -31.643305 0.680805 BFGS: 22 17:19:42 -31.700984 0.669696 BFGS: 23 17:19:43 -31.757582 0.657778 BFGS: 24 17:19:43 -31.813154 0.645338 BFGS: 25 17:19:43 -31.867621 0.632107 BFGS: 26 17:19:43 -31.921063 0.618106 BFGS: 27 17:19:43 -31.973560 0.603435 BFGS: 28 17:19:43 -32.025171 0.588122 BFGS: 29 17:19:43 -32.075919 0.572038 BFGS: 30 17:19:43 -32.125842 0.555083 BFGS: 31 17:19:44 -32.175022 0.537570 BFGS: 32 17:19:44 -32.223384 0.519682 BFGS: 33 17:19:44 -32.270953 0.501437 BFGS: 34 17:19:44 -32.317733 0.482905 BFGS: 35 17:19:44 -32.363754 0.464352 BFGS: 36 17:19:44 -32.408947 0.445869 BFGS: 37 17:19:44 -32.453428 0.427234 BFGS: 38 17:19:44 -32.497247 0.408487 BFGS: 39 17:19:45 -32.540434 0.394180 BFGS: 40 17:19:45 -32.583098 0.383544 BFGS: 41 17:19:45 -32.625152 0.372636 BFGS: 42 17:19:45 -32.666748 0.361165 BFGS: 43 17:19:45 -32.707800 0.349269 BFGS: 44 17:19:46 -32.748385 0.336948 BFGS: 45 17:19:46 -32.788489 0.330176 BFGS: 46 17:19:46 -32.828144 0.337961 BFGS: 47 17:19:46 -32.867322 0.345125 BFGS: 48 17:19:46 -32.906008 0.351426 BFGS: 49 17:19:46 -32.944141 0.356708 BFGS: 50 17:19:46 -32.981650 0.360748 BFGS: 51 17:19:47 -33.018436 0.363380 BFGS: 52 17:19:47 -33.054303 0.364556 BFGS: 53 17:19:47 -33.089027 0.364129 BFGS: 54 17:19:47 -33.122618 0.361639 BFGS: 55 17:19:47 -33.154863 0.357327 BFGS: 56 17:19:48 -33.185697 0.351186 BFGS: 57 17:19:48 -33.214962 0.343499 BFGS: 58 17:19:48 -33.242809 0.334420 BFGS: 59 17:19:48 -33.269320 0.324681 BFGS: 60 17:19:48 -33.294711 0.314706 BFGS: 61 17:19:48 -33.319499 0.304807 BFGS: 62 17:19:48 -33.344366 0.295126 BFGS: 63 17:19:49 -33.370225 0.285555 BFGS: 64 17:19:49 -33.398097 0.275810 BFGS: 65 17:19:49 -33.428928 0.291206 BFGS: 66 17:19:49 -33.463224 0.327217 BFGS: 67 17:19:49 -33.501220 0.348896 BFGS: 68 17:19:50 -33.542337 0.352978 BFGS: 69 17:19:50 -33.585266 0.336238 BFGS: 70 17:19:50 -33.626659 0.297825 BFGS: 71 17:19:50 -33.663117 0.232354 BFGS: 72 17:19:50 -33.688571 0.135566 BFGS: 73 17:19:50 -33.696320 0.104866 BFGS: 74 17:19:50 -33.701464 0.080576 BFGS: 75 17:19:50 -33.705842 0.060426 BFGS: 76 17:19:50 -33.708900 0.045259 BFGS: 77 17:19:50 -33.710469 0.033650 BFGS: 78 17:19:51 -33.711359 0.041130 BFGS: 79 17:19:51 -33.712059 0.047245 BFGS: 80 17:19:51 -33.712882 0.048237 BFGS: 81 17:19:51 -33.714250 0.052978 BFGS: 82 17:19:51 -33.715959 0.048834 BFGS: 83 17:19:51 -33.717967 0.041945 BFGS: 84 17:19:51 -33.720193 0.053468 BFGS: 85 17:19:51 -33.722504 0.058061 BFGS: 86 17:19:51 -33.724763 0.055652 BFGS: 87 17:19:51 -33.726764 0.051929 BFGS: 88 17:19:51 -33.728177 0.039241 BFGS: 89 17:19:52 -33.728707 0.035907 BFGS: 90 17:19:52 -33.728881 0.035751 BFGS: 91 17:19:52 -33.729166 0.034033 BFGS: 92 17:19:52 -33.729462 0.031473 BFGS: 93 17:19:52 -33.730148 0.033046 BFGS: 94 17:19:52 -33.730907 0.030491 BFGS: 95 17:19:52 -33.731470 0.018212 BFGS: 96 17:19:52 -33.731658 0.013520 BFGS: 97 17:19:52 -33.731696 0.014627 BFGS: 98 17:19:52 -33.731723 0.015307 BFGS: 99 17:19:52 -33.731795 0.016611 BFGS: 100 17:19:52 -33.731955 0.017915 BFGS: 101 17:19:53 -33.732289 0.027078 BFGS: 102 17:19:53 -33.732914 0.044908 BFGS: 103 17:19:53 -33.733806 0.056916 BFGS: 104 17:19:53 -33.734706 0.056795 BFGS: 105 17:19:53 -33.735570 0.046600 BFGS: 106 17:19:53 -33.736228 0.025761 BFGS: 107 17:19:53 -33.736382 0.008608 BFGS: 108 17:19:53 -33.736415 0.008114 BFGS: 109 17:19:53 -33.736423 0.008428 BFGS: 110 17:19:53 -33.736429 0.008663 BFGS: 111 17:19:53 -33.736444 0.009006 BFGS: 112 17:19:53 -33.736480 0.009493 BFGS: 113 17:19:53 -33.736575 0.010438 BFGS: 114 17:19:53 -33.736830 0.016156 BFGS: 115 17:19:54 -33.737193 0.020923 BFGS: 116 17:19:54 -33.737620 0.024878 BFGS: 117 17:19:54 -33.738096 0.027627 BFGS: 118 17:19:54 -33.738604 0.029417 BFGS: 119 17:19:54 -33.739135 0.030594 BFGS: 120 17:19:54 -33.739682 0.031331 BFGS: 121 17:19:54 -33.740239 0.031743 BFGS: 122 17:19:54 -33.740802 0.031909 BFGS: 123 17:19:54 -33.741363 0.031649 BFGS: 124 17:19:54 -33.741904 0.030959 BFGS: 125 17:19:54 -33.742426 0.029870 BFGS: 126 17:19:54 -33.742926 0.028432 BFGS: 127 17:19:54 -33.743401 0.026714 BFGS: 128 17:19:54 -33.743845 0.024797 BFGS: 129 17:19:54 -33.744256 0.022833 BFGS: 130 17:19:54 -33.744629 0.020705 BFGS: 131 17:19:54 -33.744962 0.018436 BFGS: 132 17:19:54 -33.745252 0.016042 BFGS: 133 17:19:54 -33.745496 0.013535 BFGS: 134 17:19:54 -33.745694 0.010921 BFGS: 135 17:19:54 -33.745844 0.008197 BFGS: 136 17:19:54 -33.745946 0.005343 BFGS: 137 17:19:54 -33.745997 0.002300 BFGS: 138 17:19:54 -33.746005 0.000426 BFGS: 139 17:19:55 -33.746005 0.000211 BFGS: 140 17:19:55 -33.746005 0.000089 BFGS: 141 17:19:55 -33.746005 0.000064 BFGS: 142 17:19:55 -33.746005 0.000018 BFGS: 143 17:19:55 -33.746005 0.000008 BFGS: 144 17:19:55 -33.746005 0.000003 BFGS: 145 17:19:55 -33.746005 0.000000 BFGS: 146 17:19:55 -33.746005 0.000000 BFGS: 147 17:19:56 -33.746005 0.000000 BFGS: 148 17:19:56 -33.746005 0.000000 Minimization converged after 148 steps. Maximum force component: 2.212942823995659e-09 eV/Angstrom Maximum stress component: 1.2066573695743613e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 8.84239708e-01 4.44051124e-32] [5.00000000e-01 1.15760292e-01 5.00000000e-01] [1.15760292e-01 5.00000000e-01 7.50000000e-01] [8.84239708e-01 5.00000000e-01 2.50000000e-01] [2.70175661e-01 2.70175661e-01 6.25000000e-01] [7.29824339e-01 7.29824339e-01 1.25000000e-01] [7.29824339e-01 2.70175661e-01 3.75000000e-01] [2.70175661e-01 7.29824339e-01 8.75000000e-01] [7.64126123e-01 1.99732831e-01 8.70402868e-02] [2.35873877e-01 8.00267169e-01 5.87040287e-01] [8.00267169e-01 7.64126123e-01 8.37040287e-01] [1.99732831e-01 2.35873877e-01 3.37040287e-01] [2.35873877e-01 1.99732831e-01 9.12959713e-01] [7.64126123e-01 8.00267169e-01 4.12959713e-01] [1.99732831e-01 7.64126123e-01 1.62959713e-01] [8.00267169e-01 2.35873877e-01 6.62959713e-01] [6.20504787e-01 9.52470503e-01 7.91733134e-02] [3.79495213e-01 4.75294971e-02 5.79173313e-01] [4.75294971e-02 6.20504787e-01 8.29173313e-01] [9.52470503e-01 3.79495213e-01 3.29173313e-01] [3.79495213e-01 9.52470503e-01 9.20826687e-01] [6.20504787e-01 4.75294971e-02 4.20826687e-01] [9.52470503e-01 6.20504787e-01 1.70826687e-01] [4.75294971e-02 3.79495213e-01 6.70826687e-01]] cellpar = Cell([[5.338373545336654, -6.419250482842182e-37, -4.227600962424409e-37], [2.3360959029798818e-36, 5.338373545336653, 7.873330338850234e-17], [-1.9532601984923928e-36, 2.414447411288865e-16, 17.27932772408785]]) forces = [[-9.68393579e-46 -2.21294282e-09 -3.26360082e-26] [ 9.68393579e-46 2.21294282e-09 3.26360082e-26] [ 2.21294282e-09 -2.57265310e-46 6.32296719e-31] [-2.21294282e-09 2.18483838e-46 -3.40774653e-30] [ 1.22706623e-09 1.22706623e-09 1.80974556e-26] [-1.22706623e-09 -1.22706623e-09 -1.80974556e-26] [-1.22706623e-09 1.22706623e-09 1.80987335e-26] [ 1.22706623e-09 -1.22706623e-09 -1.80974556e-26] [ 4.97911415e-11 6.96698874e-10 5.95072139e-10] [-4.97911415e-11 -6.96698874e-10 5.95072139e-10] [-6.96698874e-10 4.97911415e-11 5.95072139e-10] [ 6.96698874e-10 -4.97911415e-11 5.95072139e-10] [-4.97911415e-11 6.96698874e-10 -5.95072139e-10] [ 4.97911415e-11 -6.96698874e-10 -5.95072139e-10] [ 6.96698874e-10 4.97911415e-11 -5.95072139e-10] [-6.96698874e-10 -4.97911415e-11 -5.95072139e-10] [ 6.95895079e-10 1.05491916e-09 3.77323939e-10] [-6.95895079e-10 -1.05491916e-09 3.77323939e-10] [-1.05491916e-09 6.95895079e-10 3.77323939e-10] [ 1.05491916e-09 -6.95895079e-10 3.77323939e-10] [-6.95895079e-10 1.05491916e-09 -3.77323939e-10] [ 6.95895079e-10 -1.05491916e-09 -3.77323939e-10] [ 1.05491916e-09 6.95895079e-10 -3.77323939e-10] [-1.05491916e-09 -6.95895079e-10 -3.77323939e-10]] stress = [-1.20665737e-11 -1.20665737e-11 -2.03755281e-12 -1.97975653e-27 -1.06899247e-33 -1.18682005e-49] energy per atom = -1.4060835342377003 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0